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Research interests
My expertise is in atomistic simulation, particularly in multi scale modelling that couples quantum mechanics to larger length scales. I am currently engaged in applying machine learning and other data intensive techniques to materials modelling problems, such as deriving force fields (interatomic potentials) from ab initio electronic structure data. Also interested in statistical problems in molecular dynamics, e.g. in enhanced sampling algorithms that can be used explore the global configuration space of materials and molecules.
My expertise is in atomistic simulation, particularly in multi scale modelling that couples quantum mechanics to larger length scales. I am currently engaged in applying machine learning and other data intensive techniques to materials modelling problems, such as deriving force fields (interatomic potentials) from ab initio electronic structure data. Also interested in statistical problems in molecular dynamics, e.g. in enhanced sampling algorithms that can be used explore the global configuration space of materials and molecules.
研究兴趣
论文共 264 篇作者统计合作学者相似作者
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The Journal of chemical physicsno. 12 (2024)
Rokas Elijošius, Fabian Zills,Ilyes Batatia, Sam Walton Norwood,Dávid Péter Kovács,Christian Holm,Gábor Csányi
CoRR (2024)
引用0浏览0EI引用
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William J. Baldwin,Xia Liang,Johan Klarbring,Milos Dubajic, David Dell Angelo,Christopher Sutton,Claudia Caddeo,Samuel D. Stranks,Alessandro Mattoni,Aron Walsh,Gabor Csanyi
SMALLno. 3 (2024)
Nima Karimitari, William J. Baldwin, Evan W. Muller, Zachary J. L. Bare, W. Joshua Kennedy,Gábor Csányi,Christopher Sutton
arxiv(2024)
引用0浏览0引用
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FARADAY DISCUSSIONSno. 0 (2024): 50-68
Acta Materialiapp.119788, (2024)
The Journal of chemical physicsno. 4 (2023)
引用2浏览0WOS引用
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